GENERAL INFO

Title: 000126603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -877.618858902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1912 5.1659 0.9363 6.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4635 -111.0377 -101.5537 -5.5013 5.7592 -2.1307

JOB |

Energies

Energy Value Units
SCF Done: -877.618842300 Eh
Zero-point correction 0.224115 Eh
Thermal correction to Energy 0.240745 Eh
Thermal correction to Enthalpy 0.241689 Eh
Thermal correction to Gibbs Free Energy 0.177630 Eh
Sum of electronic and zero-point Energies -877.394727 Eh
Sum of electronic and thermal Energies -877.378098 Eh
Sum of electronic and thermal Enthalpies -877.377154 Eh
Sum of electronic and thermal Free Energies -877.441213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0628 -5.0694 1.6339 6.1441

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9415 -110.6895 -102.3177 -6.0976 -4.9377 3.4455

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